Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C68H58N2O8S2/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)65-61-63(77-39-37-75-61)67(79-65)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)68-64-62(76-38-40-78-64)66(80-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-36,41-42H,7-8,11-12,37-40H2,1-4H3
SMILES	COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1sc(c2c1OCCO2)c1cc2CCc3ccc(CCc1cc2)cc3c1sc(c2c1OCCO2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC
InChI Key	CSMOMSMROQLHBT-UHFFFAOYSA-N
Molecular Formula	C68H58N2O8S2
Exact Mass	1095.327 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CSMOMSMROQLHBT-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/CSMOMSMROQLHBT-UHFFFAOYSA-N/CHMO0000470
Version
Author	Steffen Otterbach
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:56:54.168347
MetadataModified	2024-09-08T01:56:54.168352
MetadataPublished	2023-11-13

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
169408869	PubChem
The data in this table is sourced from UniChem at EBI.